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. 2014 Sep 12;79(19):8968–8976. doi: 10.1021/jo502041f

Figure 11.

Figure 11

Schematic of the potential energy surface for the reaction between benzene 21 and allene 17. CASPT2//CASSCF(10,10)/6-31G* gas-phase energies are shown in kcal/mol. Red arrows refer to the stepwise pathways, blue arrow for the concerted pathway.